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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50111248'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50111248
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN1CCN(CC1)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H25Cl2N5O5/c1-2-31-7-9-32(10-8-31)21-20(22(33)23(21)34)30-18(25(36)37)11-14-3-5-15(6-4-14)29-24(35)19-16(26)12-28-13-17(19)27/h3-6,12-13,18,30H,2,7-11H2,1H3,(H,29,35)(H,36,37)/t18-/m0/s1
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PC cid
PC sid
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PubMed
n/an/a 0.5n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay


Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair
Integrin alpha-4/beta-1


(Homo sapiens (Human))
BDBM50111248
PNG
((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...)
Show SMILES CCN1CCN(CC1)c1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O
Show InChI InChI=1S/C25H25Cl2N5O5/c1-2-31-7-9-32(10-8-31)21-20(22(33)23(21)34)30-18(25(36)37)11-14-3-5-15(6-4-14)29-24(35)19-16(26)12-28-13-17(19)27/h3-6,12-13,18,30H,2,7-11H2,1H3,(H,29,35)(H,36,37)/t18-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 60n/an/an/an/an/an/a



Celltech R&D Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)


Bioorg Med Chem Lett 12: 1051-4 (2002)


BindingDB Entry DOI: 10.7270/Q24T6HQ1
More data for this
Ligand-Target Pair